CID 18613338

3-(1,3-thiazol-4-yl)benzoic acid

Structural Information

Molecular Formula
C10H7NO2S
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CSC=N2
InChI
InChI=1S/C10H7NO2S/c12-10(13)8-3-1-2-7(4-8)9-5-14-6-11-9/h1-6H,(H,12,13)
InChIKey
SILWMAYWINQECB-UHFFFAOYSA-N
Compound name
3-(1,3-thiazol-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

205.01974 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.027016 141.5
[M+Na]+ 228.008958 150.8
[M-H]- 204.012464 146.6
[M+NH4]+ 223.053563 160.8
[M+K]+ 243.982898 147.2
[M+H-H2O]+ 188.017000 135.2
[M+HCOO]- 250.017941 159.9
[M+CH3COO]- 264.033591 178.9
[M+Na-2H]- 225.994406 143.7
[M]+ 205.01919142 143.0
[M]- 205.02028858 143.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe